N-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide

C21H26N8O3S2 — CID 15979868

IUPACN-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)NCCN)c4)s3)c2)CC1
InChIInChI=1S/C21H26N8O3S2/c1-34(31,32)29-8-6-28(7-9-29)17-2-4-24-19(11-17)27-21-26-14-18(33-21)15-10-16(13-23-12-15)20(30)25-5-3-22/h2,4,10-14H,3,5-9,22H2,1H3,(H,25,30)(H,24,26,27)
InChIKeyACQFRIFMXKIEAE-UHFFFAOYSA-N
MW502.63 g/mol
LogP1.11
Rot. Bonds8

About N-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide

N-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide (PubChem CID 15979868) has the molecular formula C21H26N8O3S2 and a molecular weight of 502.63 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
PubChem CID15979868
Molecular FormulaC21H26N8O3S2
Molecular Weight502.63 g/mol
Exact Mass502.16
IUPAC NameN-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)NCCN)c4)s3)c2)CC1
InChIInChI=1S/C21H26N8O3S2/c1-34(31,32)29-8-6-28(7-9-29)17-2-4-24-19(11-17)27-21-26-14-18(33-21)15-10-16(13-23-12-15)20(30)25-5-3-22/h2,4,10-14H,3,5-9,22H2,1H3,(H,25,30)(H,24,26,27)
InChIKeyACQFRIFMXKIEAE-UHFFFAOYSA-N
XLogP1.11
TPSA146.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide (CID 15979868) is N-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide is CS(=O)(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)NCCN)c4)s3)c2)CC1.
What is the InChIKey of N-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide?
The InChIKey is ACQFRIFMXKIEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O3S2/c1-34(31,32)29-8-6-28(7-9-29)17-2-4-24-19(11-17)27-21-26-14-18(33-21)15-10-16(13-23-12-15)20(30)25-5-3-22/h2,4,10-14H,3,5-9,22H2,1H3,(H,25,30)(H,24,26,27).
What are the key properties of N-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide?
N-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide has a molecular weight of 502.63 g/mol, XLogP of 1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 15979868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).